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MAYBRIDGE-ZINC00142652

 MMsINC code: MMs02139881
Type: Neutral
Formula: C13H9Cl2N3O2S
SMILES:   Clc1c2c([nH]nc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1
InChI:   InChI=1/C13H9Cl2N3O2S/c14-8-4-6-9(7-5-8)21(19,20)18-13-12-10(15)2-1-3-11(12)16-17-13/h1-7H,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.206 g/mol  logS: -5.10928  SlogP: 3.6705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125757  Sterimol/B1: 3.30847  Sterimol/B2: 3.59891  Sterimol/B3: 5.2777
  Sterimol/B4: 5.4833  Sterimol/L: 14.1713 
 
 Surface and Volume Properties
  Accessible surface: 507.378  Positive charged surface: 185.876  Negative charged surface: 315.691  Volume: 266.125
  Hydrophobic surface: 390.219  Hydrophilic surface: 117.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.